3-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-3-oxopropanenitrile , CAS No.350999-72-3

CAS: 350999-72-3 Cat. No.: D1045220 PubChem CID: 1223630

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC(=C(C=C2)Cl)Cl)C(=O)CC#N
• IUPAC Name: 3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
• InChIKey: VHTIPTMYBBZXJQ-UHFFFAOYSA-N
• INCHI: 1S/C13H13Cl2N3O/c14-11-2-1-10(9-12(11)15)17-5-7-18(8-6-17)13(19)3-4-16/h1-2,9H,3,5-8H2
• Isomeric SMILES: C1CN(CCN1C2=CC(=C(C=C2)Cl)Cl)C(=O)CC#N
• PubChem CID: 1223630

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Dichlorobenzenes Dialkylarylamines Aniline and substituted anilines Aryl chlorides Tertiary carboxylic acid amides Amino acids and derivatives Nitriles Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Tertiary amine - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 298.160 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 297.044 Da
• Monoisotopic Mass: 297.044 Da
• Topological Polar Surface Area: 47.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 373.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1